18.01.2017 22:35, Dr. K. C. Bhamu wrote:
> On Tue, Jan 17, 2017 at 10:50 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> <mailto:kcbham...@gmail.com>> wrote:

I do not use mpi, only simple parallelization over k-points, so I will answer only some of your questions. > (1) is it ok with mpiifort or mpicc or it should have mpifort or mpicc??

I do not know and I even do not understand the question.

>     (2) how to know that job is running with mpi parallelization?

IMHO, the simplest way is from dayfile:
    cycle 1     (Ср. сент. 21 21:59:09 SAMT 2016)       (60/99 to go)
> lapw0 -p (21:59:09) starting parallel lapw0 at Ср. сент. 21 21:59:09 SAMT 2016
-------- .machine0 : processors
running lapw0 in single mode  <-----***this is no mpi--)
10.221u 0.064s 0:10.35 99.3%    0+0k 0+28016io 0pf+0w
> lapw1 -up -p -c (21:59:19) starting parallel lapw1 at Ср. сент. 21 21:59:19 SAMT 2016
->  starting parallel LAPW1 jobs at Ср. сент. 21 21:59:19 SAMT 2016
running LAPW1 in parallel mode (using .machines) <---***this is k-point parallel.--)
9 number_of_parallel_jobs <-----***this is k-point parallel.--)
localhost(12) 131.805u 1.038s 2:13.24 99.6% 0+0k 0+94072io 0pf+0w
localhost(12) 122.034u 1.234s 2:03.67 99.6% 0+0k 0+81472io 0pf+0w
   Summary of lapw1para: <------***this is k-point parallel.--)

>     the *.err file seems as:
    cp: cannot stat `CuGaO2.scfdmup': No such file or directory      >>>
    why this is error? I want to overcome this.

I don't know, and I am afraid nobody knows without info

    The :log file
    Tue Jan 17 22:16:14 IST 2017> (x) lapw0
    Tue Jan 17 22:16:17 IST 2017> (x) orb -up
    Tue Jan 17 22:16:17 IST 2017> (x) orb -dn
    Tue Jan 17 22:16:17 IST 2017> (x) lapw1 -up -orb
    Tue Jan 17 22:17:26 IST 2017> (x) lapw2 -up -orb

log file gives in my case (k-points parallel.!, do not know with mpi):
">   (runsp_lapw) options: -cc 0.005 -i 60 -p
Mond. Sept 19 15:10:18 SAMT 2016> (x) lapw0 -p
Mond. Sept 19 15:10:29 SAMT 2016> (x) lapw1 -up -p -c
Mond. Sept 19 15:12:52 SAMT 2016> (x) lapw1 -dn -p -c
Mond. Sept 19 15:15:09 SAMT 2016> (x) lapw2 -up -p -c ...

    (3) I want to know how to change below variable in the job file so
    that I can run more effectively mpi run
    # the following number / 4 = number of nodes
    #$ -pe mpich 32
    set mpijob=1                        ??
    set jobs_per_node=4                    ??
    #### the definition above requests 32 cores and we have 4 cores /node.
    #### We request only k-point parallel, thus mpijob=1
    #### the resulting machines names are in $TMPDIR/machines
    setenv OMP_NUM_THREADS 1    ???????

I don't know.

    (4) The job with 32 core and with 64 core (with "set mpijob=2") taking 
~equal time for scf cycles.

From your log file it looks like you do not have any parallelization, so in both cases you have equal time.

Best wishes
  Lyudmila Dobysheva
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
        lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
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